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CAS 136157-98-7 O(1),O(3)-BIS(CARBOXYMETHYL)-O(2),O(4)-DIMETHYL-P-T-BUTYLCALIX(4)ARENE molecular structure lightbox
CAS RN: 136157-98-7

O(1),O(3)-BIS(CARBOXYMETHYL)-O(2),O(4)-DIMETHYL-P-T-BUTYLCALIX(4)ARENE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260512 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS136157-98-7
  • Purity/Analytical Methods: >99.0%
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136157-98-7 / 2-[[5,11,17,23-tetratert-butyl-27-(carboxymethoxy)-26,28-dimethoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid

Standard CAS: 136157-98-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136157-98-7
Multi CAS
No
Molecular Formula
C50H64O8
Molecular Weight
793.000000
Exact Mass
792.460119
SMILES
CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3OCC(=O)O)CC4=CC(=CC(=C4OC)CC5=C(C(=CC(=C5)C(C)(C)C)C2)OCC(=O)O)C(C)(C)C)C(C)(C)C)OC
InChI
InChI=1S/C50H64O8/c1-47(2,3)37-19-29-15-33-23-39(49(7,8)9)25-35(45(33)57-27-41(51)52)17-31-21-38(48(4,5)6)22-32(44(31)56-14)18-36-26-40(50(10,11)12)24-34(46(36)58-28-42(53)54)16-30(20-37)43(29)55-13/h19-26H,15-18,27-28H2,1-14H3,(H,51,52)(H,53,54)
InChIKey
GRSQCGICFHAMOA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
24
Fraction Csp3
0.48
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
231.16
TPSA
111.52

LogP / Solubility

WLOGP
10.5
MLOGP
9.31
XLogP3
13.4
Consensus LogP
11.07
Log S (ESOL)
-11.15
Class (ESOL)
Insoluble
Log S (Ali)
-13.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.49
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.1

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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